Quasiparticle excitations in the photoemission spectrum of CuO from first principles: A GW study - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2015

Quasiparticle excitations in the photoemission spectrum of CuO from first principles: A GW study

Résumé

We present ab initio quasiparticle calculations for electronic excitations and the fundamental band gap of the strongly correlated transition-metal oxide CuO using the GW approximation of many-body perturbation theory. Problems related to the suitability of the method for strongly correlated materials and issues of self-consistency are addressed. We explain why quasiparticle self-consistent GW strongly overestimates the band gap of CuO. Apart from the band gap, electron addition and removal spectra in the quasiparticle approximation including lifetime and matrix-element effects are found to be in excellent agreement with the quasiparticle excitations in direct and inverse photoemission data.
Fichier non déposé

Dates et versions

hal-01101010 , version 1 (07-01-2015)

Identifiants

Citer

Claudia Rödl, Francesco Sottile, Lucia Reining. Quasiparticle excitations in the photoemission spectrum of CuO from first principles: A GW study. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2015, 91, pp.045102. ⟨10.1103/PhysRevB.91.045102⟩. ⟨hal-01101010⟩
293 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More